GENERAL INFO

Title: 000191205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.017917241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 -1.5564 1.2175 1.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7006 -97.4221 -101.2846 7.8920 -2.1649 7.1297

JOB |

Energies

Energy Value Units
SCF Done: -880.017846502 Eh
Zero-point correction 0.266567 Eh
Thermal correction to Energy 0.285728 Eh
Thermal correction to Enthalpy 0.286673 Eh
Thermal correction to Gibbs Free Energy 0.216719 Eh
Sum of electronic and zero-point Energies -879.751280 Eh
Sum of electronic and thermal Energies -879.732118 Eh
Sum of electronic and thermal Enthalpies -879.731174 Eh
Sum of electronic and thermal Free Energies -879.801127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 0.7721 -1.8248 1.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7403 -93.2356 -106.8721 -6.1751 5.0155 3.0040

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